Dr. Fabian Grunewald

@ricalessandri should be fixed now; the problem was on my end where an old polyply was giving the correct result. I now removed the decimals option again.

@ricalessandri can you provide the original itp-file? What are the total charges in these blocks? 2 decimals was my intended goal but that's not possible given that the charge neutrality...

@ricalessandri I see what's going wrong. There is no charge balancing being done because at the moment it requires the entry point to be a toplogy file (i.e. .top). See...

@ricalessandri should be fixed, give it a try

@ricalessandri that's it; except for the improvements on labeling edges the code is done and has all tests required. I ran it on my CHARMM database and will try some...

@pckroon any idea what to do about this one?

It makes the two residues a single one, which is what it should do, but not what we want. There are no chain ID information for topologies unfortunately. And yeah...

It would be cool to use something like graph based CG (https://www.osti.gov/servlets/purl/1558004), where you essentially cluster the graph nodes based on contact and iteratively obtain coarse representations. For the building...

@BartBruininks your topology file is incorrect. You forgot to include `#include "martini-3/martini_v3.0.0.itp" `

Let's keep this open, the top parser should raise a more legible error